NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
485808 |
2kcv   |
16821 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kcv
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 141
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.122
_Stereo_assign_list.Total_e_high_states 220.698
_Stereo_assign_list.Crit_abs_e_diff 0.100
_Stereo_assign_list.Crit_rel_e_diff 0.000
_Stereo_assign_list.Crit_mdls_favor_pct 75.0
_Stereo_assign_list.Crit_sing_mdl_viol 1.000
_Stereo_assign_list.Crit_multi_mdl_viol 0.500
_Stereo_assign_list.Crit_multi_mdl_pct 50.0
_Stereo_assign_list.Details
;
Description of the tags in this list:
* 1 * NMR-STAR 3 administrative tag
* 2 * NMR-STAR 3 administrative tag
* 3 * NMR-STAR 3 administrative tag
* 4 * Number of triplets (atom-group pair and pseudo)
* 5 * Number of triplets that were swapped
* 6 * Percentage of triplets that were swapped
* 7 * Number of deassigned triplets
* 8 * Percentage of deassigned triplets
* 9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag
Description of the tags in the table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Name of pseudoatom representing the triplet
* 5 * Ordinal number of assignment (1 is assigned first)
* 6 * 'yes' if assignment state is swapped with respect to restraint file
* 7 * Percentage of models in which the assignment with the lowest
overall energy is favoured
* 8 * Percentage of difference between lowest and highest overall energy
with respect to the highest overall energy
* 9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;
loop_
_Stereo_assign.Entity_assembly_ID
_Stereo_assign.Comp_index_ID
_Stereo_assign.Comp_ID
_Stereo_assign.Pseudo_Atom_ID
_Stereo_assign.Num
_Stereo_assign.Swapped
_Stereo_assign.Models_favoring_pct
_Stereo_assign.Energy_difference_pct
_Stereo_assign.Energy_difference
_Stereo_assign.Energy_high_state
_Stereo_assign.Energy_low_state
_Stereo_assign.Constraint_count
_Stereo_assign.Constraint_ambi_count
_Stereo_assign.Deassigned
_Stereo_assign.Violation_max
_Stereo_assign.Single_mdl_crit_count
_Stereo_assign.Multi_mdl_crit_count
1 1 GLU QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 1 GLU QG 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 ASP QB 121 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 3 PRO QB 108 no 55.0 95.2 0.011 0.012 0.001 7 0 no 0.107 0 0
1 3 PRO QD 80 no 100.0 100.0 0.111 0.111 0.000 13 4 no 0.000 0 0
1 3 PRO QG 132 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 4 GLU QB 131 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 4 GLU QG 130 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 ASP QB 89 no 60.0 99.9 0.338 0.338 0.000 11 3 no 0.058 0 0
1 6 PRO QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 PRO QD 118 no 45.0 99.8 0.133 0.134 0.000 6 2 no 0.058 0 0
1 6 PRO QG 105 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 7 PHE QB 104 no 90.0 100.0 0.009 0.009 0.000 8 0 no 0.000 0 0
1 9 ARG QB 47 no 90.0 100.0 0.210 0.210 0.000 20 8 no 0.007 0 0
1 9 ARG QD 46 no 100.0 97.7 0.387 0.396 0.009 20 7 no 0.305 0 0
1 9 ARG QG 77 no 100.0 99.8 1.094 1.096 0.002 13 3 no 0.172 0 0
1 10 TYR QB 64 no 20.0 100.0 0.002 0.002 0.000 16 3 no 0.000 0 0
1 12 LEU QB 79 no 100.0 100.0 0.585 0.585 0.000 13 4 no 0.000 0 0
1 12 LEU QD 37 no 100.0 100.0 7.741 7.741 0.000 22 5 no 0.035 0 0
1 14 GLN QB 85 no 100.0 100.0 0.040 0.040 0.000 12 2 no 0.000 0 0
1 14 GLN QE 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 GLN QG 39 no 100.0 99.6 0.152 0.153 0.001 21 3 no 0.070 0 0
1 15 GLU QB 84 no 100.0 100.0 0.143 0.143 0.000 12 2 no 0.000 0 0
1 15 GLU QG 95 no 100.0 99.9 0.272 0.272 0.000 10 2 no 0.071 0 0
1 16 HIS QB 25 no 100.0 100.0 4.398 4.398 0.001 25 10 no 0.074 0 0
1 17 LEU QB 55 no 100.0 100.0 1.616 1.617 0.000 18 3 no 0.077 0 0
1 17 LEU QD 11 no 100.0 100.0 10.221 10.221 0.000 39 11 no 0.057 0 0
1 18 LYS QB 115 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.024 0 0
1 18 LYS QD 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 LYS QE 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 LYS QG 103 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 19 HIS QB 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 ASP QB 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 21 ASN QB 31 no 100.0 99.4 0.079 0.079 0.000 24 11 no 0.073 0 0
1 21 ASN QD 13 no 100.0 99.9 4.227 4.231 0.003 31 16 no 0.124 0 0
1 23 SER QB 101 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.034 0 0
1 24 ARG QB 50 no 100.0 99.9 1.859 1.860 0.001 20 14 no 0.085 0 0
1 24 ARG QD 90 no 75.0 98.3 0.097 0.099 0.002 11 5 no 0.124 0 0
1 24 ARG QG 69 no 90.0 100.0 0.249 0.249 0.000 16 8 no 0.000 0 0
1 26 LEU QB 49 no 100.0 100.0 0.204 0.204 0.000 20 10 no 0.000 0 0
1 26 LEU QD 7 no 100.0 100.0 11.519 11.523 0.004 48 22 no 0.105 0 0
1 28 LEU QB 40 no 100.0 100.0 1.349 1.349 0.000 21 6 no 0.000 0 0
1 28 LEU QD 10 no 100.0 100.0 14.090 14.092 0.002 43 12 no 0.106 0 0
1 29 PHE QB 30 no 100.0 99.8 0.238 0.239 0.000 24 11 no 0.040 0 0
1 30 GLU QB 98 no 100.0 96.8 0.171 0.176 0.006 10 3 no 0.158 0 0
1 30 GLU QG 57 no 95.0 100.0 0.009 0.009 0.000 18 8 no 0.004 0 0
1 31 GLU QB 91 no 100.0 99.9 0.504 0.504 0.001 10 0 no 0.090 0 0
1 31 GLU QG 114 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.096 0 0
1 32 LEU QB 32 no 100.0 99.8 0.872 0.873 0.001 23 8 no 0.158 0 0
1 32 LEU QD 3 no 100.0 100.0 7.069 7.073 0.003 57 19 no 0.172 0 0
1 33 VAL QG 9 no 100.0 100.0 11.303 11.303 0.000 44 12 no 0.042 0 0
1 34 GLU QB 92 no 100.0 100.0 0.133 0.133 0.000 10 1 no 0.000 0 0
1 34 GLU QG 71 no 100.0 100.0 1.621 1.621 0.000 14 0 no 0.061 0 0
1 36 ASP QB 63 no 55.0 93.6 0.060 0.064 0.004 17 10 no 0.167 0 0
1 37 PRO QB 109 no 75.0 98.9 0.185 0.187 0.002 7 6 no 0.092 0 0
1 37 PRO QD 113 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 37 PRO QG 112 no 65.0 100.0 0.070 0.070 0.000 6 0 no 0.016 0 0
1 38 ASP QB 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 TYR QB 78 no 100.0 100.0 0.933 0.933 0.000 13 4 no 0.000 0 0
1 40 VAL QG 5 no 100.0 99.9 7.563 7.573 0.009 52 17 no 0.172 0 0
1 41 GLY QA 117 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 43 TYR QB 56 no 100.0 100.0 0.298 0.298 0.000 18 7 no 0.000 0 0
1 44 TYR QB 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 HIS QB 94 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 46 LEU QB 65 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.034 0 0
1 46 LEU QD 2 no 100.0 100.0 16.938 16.939 0.002 60 23 no 0.105 0 0
1 47 GLY QA 18 no 100.0 100.0 0.100 0.100 0.000 27 6 no 0.009 0 0
1 48 LYS QB 70 no 90.0 100.0 0.061 0.061 0.000 15 6 no 0.000 0 0
1 48 LYS QD 83 no 100.0 99.7 0.259 0.260 0.001 12 2 no 0.117 0 0
1 48 LYS QE 100 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.231 0 0
1 48 LYS QG 72 no 75.0 100.0 0.008 0.008 0.000 14 2 no 0.000 0 0
1 49 LEU QB 29 no 100.0 100.0 0.437 0.437 0.000 24 11 no 0.000 0 0
1 49 LEU QD 6 no 100.0 100.0 25.993 25.994 0.001 48 20 no 0.089 0 0
1 50 TYR QB 14 no 100.0 100.0 0.283 0.283 0.000 30 13 no 0.000 0 0
1 51 GLU QB 87 no 100.0 100.0 0.164 0.164 0.000 11 2 no 0.035 0 0
1 51 GLU QG 52 no 100.0 100.0 0.587 0.587 0.000 19 2 no 0.000 0 0
1 52 ARG QB 42 no 100.0 100.0 1.143 1.143 0.000 21 11 no 0.000 0 0
1 52 ARG QD 107 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.032 0 0
1 52 ARG QG 97 no 100.0 0.0 0.000 0.000 0.000 10 3 no 0.000 0 0
1 53 LEU QB 58 no 75.0 98.5 0.055 0.055 0.001 18 9 no 0.127 0 0
1 53 LEU QD 15 no 100.0 100.0 2.133 2.133 0.000 29 9 no 0.077 0 0
1 54 ASP QB 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 ARG QB 38 no 100.0 100.0 0.093 0.093 0.000 22 7 no 0.024 0 0
1 55 ARG QD 66 no 100.0 99.9 1.182 1.183 0.001 16 5 no 0.127 0 0
1 55 ARG QG 74 no 100.0 100.0 1.108 1.108 0.000 14 4 no 0.000 0 0
1 57 ASP QB 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 ASP QB 45 no 100.0 100.0 0.000 0.000 0.000 20 6 no 0.024 0 0
1 60 ILE QG 51 no 100.0 99.9 0.406 0.407 0.000 19 2 no 0.068 0 0
1 61 ASP QB 81 no 100.0 100.0 0.015 0.015 0.000 12 0 no 0.000 0 0
1 63 TYR QB 16 no 100.0 0.0 0.000 0.000 0.000 29 13 no 0.000 0 0
1 65 GLN QB 17 no 100.0 100.0 0.686 0.686 0.000 29 15 no 0.040 0 0
1 65 GLN QE 43 no 100.0 99.7 1.616 1.621 0.005 21 15 no 0.164 0 0
1 65 GLN QG 76 no 95.0 98.0 0.116 0.118 0.002 14 5 no 0.127 0 0
1 66 GLY QA 12 no 100.0 100.0 1.488 1.488 0.000 35 16 no 0.000 0 0
1 67 ILE QG 21 no 100.0 100.0 0.758 0.758 0.000 27 11 no 0.000 0 0
1 68 GLU QB 96 no 100.0 100.0 1.182 1.182 0.000 10 3 no 0.000 0 0
1 68 GLU QG 24 no 100.0 99.5 0.531 0.534 0.002 25 8 no 0.098 0 0
1 69 VAL QG 4 no 100.0 100.0 14.042 14.048 0.006 53 23 no 0.190 0 0
1 71 ARG QB 44 no 100.0 99.9 0.474 0.474 0.000 20 5 no 0.079 0 0
1 71 ARG QD 93 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.028 0 0
1 71 ARG QG 53 no 100.0 100.0 2.026 2.027 0.001 19 5 no 0.071 0 0
1 72 GLU QB 82 no 100.0 100.0 1.044 1.044 0.000 12 2 no 0.000 0 0
1 72 GLU QG 106 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 73 GLU QB 62 no 100.0 100.0 1.049 1.049 0.000 17 7 no 0.000 0 0
1 73 GLU QG 61 no 100.0 99.4 0.313 0.315 0.002 17 5 no 0.190 0 0
1 74 GLY QA 68 no 95.0 100.0 0.106 0.106 0.000 16 8 no 0.000 0 0
1 76 GLN QB 67 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.000 0 0
1 76 GLN QE 120 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.065 0 0
1 76 GLN QG 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 LYS QB 59 no 100.0 97.7 0.038 0.039 0.001 17 4 no 0.117 0 0
1 77 LYS QD 133 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 77 LYS QE 141 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 77 LYS QG 102 no 30.0 90.9 0.003 0.003 0.000 9 0 no 0.077 0 0
1 78 ASP QB 20 no 85.0 99.4 0.281 0.283 0.002 27 11 no 0.126 0 0
1 79 LEU QB 33 no 100.0 100.0 3.326 3.327 0.001 23 11 no 0.060 0 0
1 79 LEU QD 8 no 100.0 100.0 17.273 17.275 0.003 46 20 no 0.110 0 0
1 81 GLU QB 86 no 100.0 100.0 0.535 0.535 0.000 11 0 no 0.000 0 0
1 81 GLU QG 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.057 0 0
1 82 LEU QB 19 no 100.0 100.0 1.320 1.320 0.000 27 11 no 0.000 0 0
1 82 LEU QD 1 no 100.0 100.0 13.323 13.323 0.001 69 24 no 0.083 0 0
1 83 GLN QB 48 no 90.0 99.7 0.036 0.036 0.000 20 9 no 0.031 0 0
1 83 GLN QE 41 no 100.0 99.0 0.057 0.058 0.001 21 8 no 0.052 0 0
1 83 GLN QG 26 no 100.0 100.0 0.273 0.273 0.000 24 7 no 0.000 0 0
1 84 ASP QB 60 no 100.0 98.8 0.221 0.224 0.003 17 5 no 0.151 0 0
1 86 LYS QB 27 no 65.0 100.0 0.002 0.002 0.000 24 10 no 0.000 0 0
1 86 LYS QD 28 no 100.0 100.0 0.793 0.793 0.000 24 11 no 0.000 0 0
1 86 LYS QE 22 no 85.0 96.6 0.074 0.077 0.003 26 11 no 0.123 0 0
1 86 LYS QG 23 no 100.0 99.8 0.487 0.488 0.001 25 8 no 0.078 0 0
1 87 LEU QB 75 no 100.0 99.4 0.340 0.342 0.002 14 5 no 0.151 0 0
1 87 LEU QD 34 no 100.0 100.0 6.114 6.115 0.001 23 12 no 0.061 0 0
1 88 LYS QB 99 no 100.0 98.7 0.736 0.746 0.010 10 4 no 0.189 0 0
1 88 LYS QD 116 no 30.0 88.2 0.055 0.062 0.007 6 2 no 0.178 0 0
1 88 LYS QE 119 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 88 LYS QG 35 no 100.0 99.9 0.437 0.437 0.000 22 4 no 0.067 0 0
1 90 GLU QB 88 no 100.0 100.0 0.904 0.904 0.000 11 3 no 0.000 0 0
1 90 GLU QG 36 no 85.0 99.1 0.355 0.358 0.003 22 5 no 0.119 0 0
1 91 GLY QA 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 LEU QB 73 no 100.0 100.0 1.136 1.136 0.000 14 4 no 0.032 0 0
1 92 LEU QD 54 no 100.0 100.0 3.893 3.894 0.000 19 6 no 0.056 0 0
1 93 GLU QG 111 no 10.0 84.8 0.002 0.002 0.000 6 0 no 0.072 0 0
1 94 HIS QB 110 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Monday, May 13, 2024 11:56:32 PM GMT (wattos1)